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A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00306382" target="_blank" >RIV/61388963:_____/08:00306382 - isvavai.cz</a>

  • Alternative codes found

    RIV/00216208:11320/08:00100918

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems

  • Original language description

    A computationally feasible DFT/CCSD(T) correction scheme is proposed for precise calculations (close to the CCSD(T) accuracy) of weakly interacting molecular clusters. This approach formally falls within the DFTD class of methods (empirically corrected DFT methods), however, there are several important differences between the DFT/CCSD(T) scheme proposed here and a standard DFTD approach: (i) it is parameter free, (ii) it does not use any damping functions, and (iii) the error of DFT is assumed to be anisotropic in general.

  • Czech name

    DFT/CCSD(T) korekční schéma pro popis slabě vázaných systémů

  • Czech description

    DFT/CCSD(T) korekční schéma je navrženo pro přesný popis slabě vázaných molekulových klastrů. Tato metoda se od standardních DFTD přístupů odlišuje zejména těmito charakteristikami: neobsahuje žádný adjustovatelný parametr, nepoužívá empirické funkce a kombinační pravidla a chyba DFT je zde uvažována jako obecně anizotropní.

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2008

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    The Open Chemical Physics Journal

  • ISSN

    1874-4125

  • e-ISSN

  • Volume of the periodical

    1

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

    1-11

  • UT code for WoS article

  • EID of the result in the Scopus database